(2S)-5-chloro-2-[4-[(3S)-3-methoxypyrrolidin-1-yl]cyclohexyl]-8-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide

C29H38ClN3O5S — CID 170062570

IUPAC(2S)-5-chloro-2-[4-[(3S)-3-methoxypyrrolidin-1-yl]cyclohexyl]-8-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide
SMILESCO[C@H]1CCN(C2CCC([C@H]3COc4c(Cl)cc(C(=O)NCc5c(SC)cc(C)[nH]c5=O)c(C)c4O3)CC2)C1
InChIInChI=1S/C29H38ClN3O5S/c1-16-11-25(39-4)22(29(35)32-16)13-31-28(34)21-12-23(30)27-26(17(21)2)38-24(15-37-27)18-5-7-19(8-6-18)33-10-9-20(14-33)36-3/h11-12,18-20,24H,5-10,13-15H2,1-4H3,(H,31,34)(H,32,35)/t18?,19?,20-,24+/m0/s1
InChIKeyNZYQTKCNYJPJHD-LPIHSLMCSA-N
MW576.16 g/mol
LogP4.72
Rot. Bonds7

About (2S)-5-chloro-2-[4-[(3S)-3-methoxypyrrolidin-1-yl]cyclohexyl]-8-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide

(2S)-5-chloro-2-[4-[(3S)-3-methoxypyrrolidin-1-yl]cyclohexyl]-8-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide (PubChem CID 170062570) has the molecular formula C29H38ClN3O5S and a molecular weight of 576.16 g/mol. Its IUPAC name is (2S)-5-chloro-2-[4-[(3S)-3-methoxypyrrolidin-1-yl]cyclohexyl]-8-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide.

Molecular Properties

Compound Name(2S)-5-chloro-2-[4-[(3S)-3-methoxypyrrolidin-1-yl]cyclohexyl]-8-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide
PubChem CID170062570
Molecular FormulaC29H38ClN3O5S
Molecular Weight576.16 g/mol
Exact Mass575.22
IUPAC Name(2S)-5-chloro-2-[4-[(3S)-3-methoxypyrrolidin-1-yl]cyclohexyl]-8-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide
SMILESCO[C@H]1CCN(C2CCC([C@H]3COc4c(Cl)cc(C(=O)NCc5c(SC)cc(C)[nH]c5=O)c(C)c4O3)CC2)C1
InChIInChI=1S/C29H38ClN3O5S/c1-16-11-25(39-4)22(29(35)32-16)13-31-28(34)21-12-23(30)27-26(17(21)2)38-24(15-37-27)18-5-7-19(8-6-18)33-10-9-20(14-33)36-3/h11-12,18-20,24H,5-10,13-15H2,1-4H3,(H,31,34)(H,32,35)/t18?,19?,20-,24+/m0/s1
InChIKeyNZYQTKCNYJPJHD-LPIHSLMCSA-N
XLogP4.72
TPSA92.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.16
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (2S)-5-chloro-2-[4-[(3S)-3-methoxypyrrolidin-1-yl]cyclohexyl]-8-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-5-chloro-8-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-2-(4-morpholin-4-ylcyclohexyl)-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 170062494
(2S)-5-fluoro-2-[4-(3-methoxyazetidin-1-yl)cyclohexyl]-8-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 170063046
(2R)-5-chloro-2-[1-(cyclopropylmethyl)piperidin-4-yl]-8-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 170064583
5-chloro-8-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-2-[1-(oxetan-3-ylmethyl)piperidin-4-yl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 170063421
(2S)-5-cyano-2-[4-(3-cyclopropyloxyazetidin-1-yl)cyclohexyl]-8-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 170062972
5-chloro-2-[4-[(3,3-difluorocyclobutyl)amino]cyclohexyl]-8-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 170063428
5-chloro-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-8-methyl-2-(4-oxocyclohexyl)-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 170064897
7-chloro-2-[4-(3-methoxyazetidin-1-yl)cyclohexyl]-2-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-4-prop-2-ynyl-1,3-benzodioxole-5-carboxamide
CID 166743965
(2S)-5-chloro-N-[(4-cyclopropyl-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-2-[4-(dimethylamino)cyclohexyl]-8-methyl-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 170062969
(2S)-5-chloro-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-(1,4-dioxaspiro[4.5]decan-8-yl)-8-methyl-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 170065207
7-(difluoromethoxy)-2-[4-(3-methoxyazetidin-1-yl)cyclohexyl]-2,4-dimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-1,3-benzodioxole-5-carboxamide
CID 166743916
7-(3,3-difluorocyclobutyl)-2-[4-(3-methoxyazetidin-1-yl)cyclohexyl]-2,4-dimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-1,3-benzodioxole-5-carboxamide
CID 166743951

Frequently Asked Questions

What is the IUPAC name of (2S)-5-chloro-2-[4-[(3S)-3-methoxypyrrolidin-1-yl]cyclohexyl]-8-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide?
The IUPAC name of (2S)-5-chloro-2-[4-[(3S)-3-methoxypyrrolidin-1-yl]cyclohexyl]-8-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide (CID 170062570) is (2S)-5-chloro-2-[4-[(3S)-3-methoxypyrrolidin-1-yl]cyclohexyl]-8-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide.
What is the SMILES notation for (2S)-5-chloro-2-[4-[(3S)-3-methoxypyrrolidin-1-yl]cyclohexyl]-8-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide?
The canonical SMILES for (2S)-5-chloro-2-[4-[(3S)-3-methoxypyrrolidin-1-yl]cyclohexyl]-8-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide is CO[C@H]1CCN(C2CCC([C@H]3COc4c(Cl)cc(C(=O)NCc5c(SC)cc(C)[nH]c5=O)c(C)c4O3)CC2)C1.
What is the InChIKey of (2S)-5-chloro-2-[4-[(3S)-3-methoxypyrrolidin-1-yl]cyclohexyl]-8-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide?
The InChIKey is NZYQTKCNYJPJHD-LPIHSLMCSA-N. The full InChI is InChI=1S/C29H38ClN3O5S/c1-16-11-25(39-4)22(29(35)32-16)13-31-28(34)21-12-23(30)27-26(17(21)2)38-24(15-37-27)18-5-7-19(8-6-18)33-10-9-20(14-33)36-3/h11-12,18-20,24H,5-10,13-15H2,1-4H3,(H,31,34)(H,32,35)/t18?,19?,20-,24+/m0/s1.
What are the key properties of (2S)-5-chloro-2-[4-[(3S)-3-methoxypyrrolidin-1-yl]cyclohexyl]-8-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide?
(2S)-5-chloro-2-[4-[(3S)-3-methoxypyrrolidin-1-yl]cyclohexyl]-8-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide has a molecular weight of 576.16 g/mol, XLogP of 4.72, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-chloro-2-[4-[(3S)-3-methoxypyrrolidin-1-yl]cyclohexyl]-8-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide is sourced from PubChem (CID 170062570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).